ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride

C22H28ClNO2 — CID 45261543

IUPACethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@]1(c2ccccc2)CC1CN(C)CCc1ccccc1.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-3-25-21(24)22(19-12-8-5-9-13-19)16-20(22)17-23(2)15-14-18-10-6-4-7-11-18;/h4-13,20H,3,14-17H2,1-2H3;1H/t20?,22-;/m1./s1
InChIKeyOVGABYAKJODJRE-ATZSUDHOSA-N
MW373.92 g/mol
LogP4.10
Rot. Bonds8

About ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride

ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride (PubChem CID 45261543) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
PubChem CID45261543
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Nameethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@]1(c2ccccc2)CC1CN(C)CCc1ccccc1.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-3-25-21(24)22(19-12-8-5-9-13-19)16-20(22)17-23(2)15-14-18-10-6-4-7-11-18;/h4-13,20H,3,14-17H2,1-2H3;1H/t20?,22-;/m1./s1
InChIKeyOVGABYAKJODJRE-ATZSUDHOSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride (CID 45261543) is ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride is CCOC(=O)[C@@]1(c2ccccc2)CC1CN(C)CCc1ccccc1.Cl.
What is the InChIKey of ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride?
The InChIKey is OVGABYAKJODJRE-ATZSUDHOSA-N. The full InChI is InChI=1S/C22H27NO2.ClH/c1-3-25-21(24)22(19-12-8-5-9-13-19)16-20(22)17-23(2)15-14-18-10-6-4-7-11-18;/h4-13,20H,3,14-17H2,1-2H3;1H/t20?,22-;/m1./s1.
What are the key properties of ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride?
ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride has a molecular weight of 373.92 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45261543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).